Structure of PDB 6b3g Chain B Binding Site BS02

Receptor Information
>6b3g Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDCKY
InChIInChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
InChIKeyPKXSVHQEPFONSZ-FIPFOOKPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
CACTVS 3.385C[CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
CACTVS 3.385C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.6CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
OpenEye OEToolkits 2.0.6C[C@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
FormulaC34 H34 F3 N3 O3 S
NameN-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
ChEMBLCHEMBL4173997
DrugBank
ZINC
PDB chain6b3g Chain B Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6b3g Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 G48 G49 I50 P81 V82 I84
Binding residue
(residue number reindexed from 1)		R8 D25 G27 G48 G49 I50 P81 V82 I84
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6b3g, PDBe:6b3g, PDBj:6b3g
PDBsum6b3g
PubMed29259750
UniProtP04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]